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CHEBI:86434 - (25R)-3β,4β-dihydroxycholest-5-en-26-oic acid

ChEBI IDCHEBI:86434
ChEBI Name(25R)-3β,4β-dihydroxycholest-5-en-26-oic acid
Stars
ASCII Name(25R)-3beta,4beta-dihydroxycholest-5-en-26-oic acid
DefinitionA steroid acid resulting from stereoselective oxidation of one of the terminal methyl groups of 4β-hydroxycholesterol to the corresponding carboxylic acid.
Last Modified25 April 2017
SubmitterSteve
DownloadsMolfile
FormulaC27H44O4
Net Charge0
Average Mass432.645
Monoisotopic Mass432.32396
SMILES[H][C@@]12CC=C3[C@@H](O)[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CCC[C@@H](C)C(=O)O
InChIInChI=1S/C27H44O4/c1-16(6-5-7-17(2)25(30)31)19-10-11-20-18-8-9-22-24(29)23(28)13-15-27(22,4)21(18)12-14-26(19,20)3/h9,16-21,23-24,28-29H,5-8,10-15H2,1-4H3,(H,30,31)/t16-,17-,18+,19-,20+,21+,23+,24-,26-,27-/m1/s1
InChIKeyYKGKKDOYGJEANO-ZOQSZFPJSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - PubMed (12077124)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
human xenobiotic metabolite  Any human metabolite produced by metabolism of a xenobiotic compound in humans.
ChEBI Ontology
Outgoing Relation(s)
(25R)-3β,4β-dihydroxycholest-5-en-26-oic acid (CHEBI:86434) has role human xenobiotic metabolite (CHEBI:76967)
(25R)-3β,4β-dihydroxycholest-5-en-26-oic acid (CHEBI:86434) is a 3β-hydroxy-Δ5-steroid (CHEBI:1722)
(25R)-3β,4β-dihydroxycholest-5-en-26-oic acid (CHEBI:86434) is a 3β-sterol (CHEBI:35348)
(25R)-3β,4β-dihydroxycholest-5-en-26-oic acid (CHEBI:86434) is a 4-hydroxy steroid (CHEBI:62846)
(25R)-3β,4β-dihydroxycholest-5-en-26-oic acid (CHEBI:86434) is a cholestanoid (CHEBI:50401)
(25R)-3β,4β-dihydroxycholest-5-en-26-oic acid (CHEBI:86434) is a monocarboxylic acid (CHEBI:25384)
(25R)-3β,4β-dihydroxycholest-5-en-26-oic acid (CHEBI:86434) is a oxysterol (CHEBI:53030)
(25R)-3β,4β-dihydroxycholest-5-en-26-oic acid (CHEBI:86434) is a steroid acid (CHEBI:47891)
(25R)-3β,4β-dihydroxycholest-5-en-26-oic acid (CHEBI:86434) is conjugate acid of (25R)-3β,4β-dihydroxycholest-5-en-26-oate(1−) (CHEBI:86116)
Incoming Relation(s)
(25R)-3β,4β-dihydroxycholest-5-en-26-oate(1−) (CHEBI:86116) is conjugate base of (25R)-3β,4β-dihydroxycholest-5-en-26-oic acid (CHEBI:86434)
IUPAC Name 
(3β,4β,25R)-3,4-dihydroxycholest-5-en-26-oic acid
Citations